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@ARTICLE{Das:811207,
      author       = {Das, Anita and Mueller, Thomas and Plasser, Felix and
                      Lischka, Hans},
      title        = {{P}olyradical {C}haracter of {T}riangular {N}on-{K}ekulé
                      {S}tructures, {Z}ethrenes, p -{Q}uinodimethane-{L}inked
                      {B}isphenalenyl, and the {C}lar {G}oblet in {C}omparison:
                      {A}n {E}xtended {M}ultireference {S}tudy},
      journal      = {The journal of physical chemistry / A},
      volume       = {120},
      number       = {9},
      issn         = {1520-5215},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2016-03710},
      pages        = {1625 - 1636},
      year         = {2016},
      abstract     = {In this work, two different classes of polyaromatic
                      hydrocarbon (PAH) systems have been investigated in order to
                      characterize the amount of polyradical character and to
                      localize the specific regions of chemical reactivity: (a)
                      the non-Kekulé triangular structures phenalenyl,
                      triangulene and a π-extended triangulene system with
                      high-spin ground state and (b) PAHs based on zethrenes,
                      p-quinodimethane-linked bisphenalenyl, and the Clar goblet
                      containing varying polyradical character in their singlet
                      ground state. The first class of structures already have
                      open-shell character because of their high-spin ground
                      state, which follows from the bonding pattern, whereas for
                      the second class the open-shell character is generated
                      either because of the competition between the closed-shell
                      quinoid Kekulé and the open-shell singlet biradical
                      resonance structures or the topology of the π-electron
                      arrangement of the non-Kekulé form. High-level ab initio
                      calculations based on multireference theory have been
                      carried out to compute singlet–triplet splitting for the
                      above-listed compounds and to provide insight into their
                      chemical reactivity based on the polyradical character by
                      means of unpaired densities. Unrestricted density functional
                      theory and Hartree–Fock calculations have been performed
                      for comparison also in order to obtain better insight into
                      their applicability to these types of complicated radical
                      systems.},
      cin          = {JSC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511)},
      pid          = {G:(DE-HGF)POF3-511},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000372042200032},
      pubmed       = {pmid:26859789},
      doi          = {10.1021/acs.jpca.5b12393},
      url          = {https://juser.fz-juelich.de/record/811207},
}